Band structure of the pseudo-one-dimensional compounds of type thallium molybdenum selenide (TlMo3Se3).

Kelly P. J., Andersen O. K.

Max-Planck-Inst. Festkoerperforsch., Stuttgart , 7000/80, Fed. Rep. Ger.

The band structures of several pseudo-1-dimensional compds. of type TlMo3Se3 were calcd. The prominent feature of the transition-metal d-bands is a bonding-antibonding gap which, in the Mo compds., is crossed by a broad, nearly 1-dimensional, singly degenerate band winding along the chain. The Fermi surface comprises a sheet from this band plus 2 small 3-dimensional electron pockets which stabilize the structure against Peierls and antiferromagnetic symmetry breakings. This is consistent with the obsd. superconducting properties of the Mo compds. The Fe compd. TlFe3Te3 is probably ferromagnetic.

Supercond. d- f-Band Met., Proc. Conf., 4th (1982), 137-40. Editor(s): Buckel, W.; Weber, W. Publisher: KFK, Karlsruhe, Fed. Rep. Ger. CODEN: 50IDAE.

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